#METABOLOMICS WORKBENCH micaelaroy_20211228_054040_mwtab.txt DATATRACK_ID:3014 STUDY_ID:ST002038 ANALYSIS_ID:AN003316 PROJECT_ID:PR001288
VERSION             	1
CREATED_ON             	January 3, 2022, 8:03 am
#PROJECT
PR:PROJECT_TITLE                 	Irradiation causes alterations of polyamine, purine and sulfur metabolism in red
PR:PROJECT_TITLE                 	blood cells and multiple organs
PR:PROJECT_SUMMARY               	Investigating the metabolic effects of radiation is critical to understand the
PR:PROJECT_SUMMARY               	impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic
PR:PROJECT_SUMMARY               	stem cell transplantation in the clinic or in laboratory studies), space travel,
PR:PROJECT_SUMMARY               	and exposure to environmental radiation. In patients undergoing hemopoietic stem
PR:PROJECT_SUMMARY               	cell transplantation, iron overload is a common risk factor for poor outcomes.
PR:PROJECT_SUMMARY               	Previous studies assert that both irradiation and iron independently modulate
PR:PROJECT_SUMMARY               	tryptophan and indole metabolism of the microbiome, which may in turn impact
PR:PROJECT_SUMMARY               	host immune response. However, no studies have interrogated the multi-organ
PR:PROJECT_SUMMARY               	effects of these treatments concurrently. Herein, we use a model that
PR:PROJECT_SUMMARY               	recapitulate transfusional iron overload, a condition often observed in
PR:PROJECT_SUMMARY               	chronically transfused patients with thalassemia, sickle cell disease, or
PR:PROJECT_SUMMARY               	myelodysplastic syndrome. We applied an omics approach to investigate the impact
PR:PROJECT_SUMMARY               	of both iron load and irradiation on the host metabolome. Our results revealed
PR:PROJECT_SUMMARY               	dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen,
PR:PROJECT_SUMMARY               	and liver energy and redox metabolism. Increases in polyamines and purine
PR:PROJECT_SUMMARY               	salvage metabolites were observed in organs with high oxygen consumption
PR:PROJECT_SUMMARY               	including the heart, kidney, and brain. Irradiation also impacted the metabolism
PR:PROJECT_SUMMARY               	of the duodenum, colon, and stool, suggesting a potential effect on the
PR:PROJECT_SUMMARY               	microbiome. Iron infusion affected the respose to radiation in the organs and
PR:PROJECT_SUMMARY               	blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism,
PR:PROJECT_SUMMARY               	and affected glucose, sulfur (especially methionine and glutathione systems) and
PR:PROJECT_SUMMARY               	tryptophan metabolism in the liver, stool, and brain. Together, the results
PR:PROJECT_SUMMARY               	suggest that radiation impacts metabolism on a multi-organ level with a
PR:PROJECT_SUMMARY               	significant interaction of host iron status.
PR:INSTITUTE                     	University of Colorado Anschutz Medical Campus
PR:LAST_NAME                     	Roy
PR:FIRST_NAME                    	Micaela
PR:ADDRESS                       	13001 E 17th Pl, Aurora
PR:EMAIL                         	micaela.roy@cuanschutz.edu
PR:PHONE                         	9259977554
#STUDY
ST:STUDY_TITLE                   	Irradiation causes alterations of polyamine, purine and sulfur metabolism in red
ST:STUDY_TITLE                   	blood cells and multiple organs (Duodenum)
ST:STUDY_SUMMARY                 	Investigating the metabolic effects of radiation is critical to understand the
ST:STUDY_SUMMARY                 	impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic
ST:STUDY_SUMMARY                 	stem cell transplantation in the clinic or in laboratory studies), space travel,
ST:STUDY_SUMMARY                 	and exposure to environmental radiation. In patients undergoing hemopoietic stem
ST:STUDY_SUMMARY                 	cell transplantation, iron overload is a common risk factor for poor outcomes.
ST:STUDY_SUMMARY                 	Previous studies assert that both irradiation and iron independently modulate
ST:STUDY_SUMMARY                 	tryptophan and indole metabolism of the microbiome, which may in turn impact
ST:STUDY_SUMMARY                 	host immune response. However, no studies have interrogated the multi-organ
ST:STUDY_SUMMARY                 	effects of these treatments concurrently. Herein, we use a model that
ST:STUDY_SUMMARY                 	recapitulate transfusional iron overload, a condition often observed in
ST:STUDY_SUMMARY                 	chronically transfused patients with thalassemia, sickle cell disease, or
ST:STUDY_SUMMARY                 	myelodysplastic syndrome. We applied an omics approach to investigate the impact
ST:STUDY_SUMMARY                 	of both iron load and irradiation on the host metabolome. Our results revealed
ST:STUDY_SUMMARY                 	dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen,
ST:STUDY_SUMMARY                 	and liver energy and redox metabolism. Increases in polyamines and purine
ST:STUDY_SUMMARY                 	salvage metabolites were observed in organs with high oxygen consumption
ST:STUDY_SUMMARY                 	including the heart, kidney, and brain. Irradiation also impacted the metabolism
ST:STUDY_SUMMARY                 	of the duodenum, colon, and stool, suggesting a potential effect on the
ST:STUDY_SUMMARY                 	microbiome. Iron infusion affected the respose to radiation in the organs and
ST:STUDY_SUMMARY                 	blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism,
ST:STUDY_SUMMARY                 	and affected glucose, sulfur (especially methionine and glutathione systems) and
ST:STUDY_SUMMARY                 	tryptophan metabolism in the liver, stool, and brain. Together, the results
ST:STUDY_SUMMARY                 	suggest that radiation impacts metabolism on a multi-organ level with a
ST:STUDY_SUMMARY                 	significant interaction of host iron status.
ST:INSTITUTE                     	University of Colorado Anschutz Medical Campus
ST:LAST_NAME                     	Roy
ST:FIRST_NAME                    	Micaela
ST:ADDRESS                       	13001 E 17th Pl, Aurora, CO 80045
ST:EMAIL                         	micaela.roy@cuanschutz.edu
ST:PHONE                         	303-724-3339
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM9-1
SUBJECT_SAMPLE_FACTORS           	-	2	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM9-2
SUBJECT_SAMPLE_FACTORS           	-	3	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM9-3
SUBJECT_SAMPLE_FACTORS           	-	4	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM9-4
SUBJECT_SAMPLE_FACTORS           	-	6	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM9-5
SUBJECT_SAMPLE_FACTORS           	-	7	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM9-6
SUBJECT_SAMPLE_FACTORS           	-	8	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM9-7
SUBJECT_SAMPLE_FACTORS           	-	9	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM9-8
SUBJECT_SAMPLE_FACTORS           	-	10	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM9-9
SUBJECT_SAMPLE_FACTORS           	-	11	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM9-10
SUBJECT_SAMPLE_FACTORS           	-	13	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM9-11
SUBJECT_SAMPLE_FACTORS           	-	14	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM9-12
SUBJECT_SAMPLE_FACTORS           	-	15	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM9-13
SUBJECT_SAMPLE_FACTORS           	-	16	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM9-14
SUBJECT_SAMPLE_FACTORS           	-	17	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM9-15
SUBJECT_SAMPLE_FACTORS           	-	18	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM9-16
SUBJECT_SAMPLE_FACTORS           	-	19	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM9-17
SUBJECT_SAMPLE_FACTORS           	-	20	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM9-18
SUBJECT_SAMPLE_FACTORS           	-	21	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM9-19
SUBJECT_SAMPLE_FACTORS           	-	22	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM9-20
SUBJECT_SAMPLE_FACTORS           	-	23	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM9-21
SUBJECT_SAMPLE_FACTORS           	-	24	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM9-22
SUBJECT_SAMPLE_FACTORS           	-	25	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM9-23
SUBJECT_SAMPLE_FACTORS           	-	26	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM9-24
SUBJECT_SAMPLE_FACTORS           	-	27	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM9-25
SUBJECT_SAMPLE_FACTORS           	-	28	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM9-26
SUBJECT_SAMPLE_FACTORS           	-	29	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM9-27
SUBJECT_SAMPLE_FACTORS           	-	30	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM9-28
SUBJECT_SAMPLE_FACTORS           	-	31	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM9-29
SUBJECT_SAMPLE_FACTORS           	-	32	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM9-30
SUBJECT_SAMPLE_FACTORS           	-	33	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM9-31
SUBJECT_SAMPLE_FACTORS           	-	34	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM9-32
SUBJECT_SAMPLE_FACTORS           	-	35	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM9-33
SUBJECT_SAMPLE_FACTORS           	-	36	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM9-34
SUBJECT_SAMPLE_FACTORS           	-	37	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM9-35
SUBJECT_SAMPLE_FACTORS           	-	38	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM9-36
SUBJECT_SAMPLE_FACTORS           	-	39	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM9-37
SUBJECT_SAMPLE_FACTORS           	-	40	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM9-38
SUBJECT_SAMPLE_FACTORS           	-	41	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM9-39
SUBJECT_SAMPLE_FACTORS           	-	42	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM9-40
SUBJECT_SAMPLE_FACTORS           	-	43	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM9-41
SUBJECT_SAMPLE_FACTORS           	-	44	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM9-42
SUBJECT_SAMPLE_FACTORS           	-	45	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM9-43
SUBJECT_SAMPLE_FACTORS           	-	46	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM9-44
SUBJECT_SAMPLE_FACTORS           	-	47	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM9-45
SUBJECT_SAMPLE_FACTORS           	-	48	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM9-46
SUBJECT_SAMPLE_FACTORS           	-	49	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM9-47
SUBJECT_SAMPLE_FACTORS           	-	50	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM9-48
SUBJECT_SAMPLE_FACTORS           	-	51	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM9-49
SUBJECT_SAMPLE_FACTORS           	-	52	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM9-50
SUBJECT_SAMPLE_FACTORS           	-	53	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM9-51
SUBJECT_SAMPLE_FACTORS           	-	54	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM9-52
SUBJECT_SAMPLE_FACTORS           	-	55	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM9-53
SUBJECT_SAMPLE_FACTORS           	-	56	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM9-54
SUBJECT_SAMPLE_FACTORS           	-	57	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM9-55
SUBJECT_SAMPLE_FACTORS           	-	58	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM9-56
SUBJECT_SAMPLE_FACTORS           	-	59	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM9-57
SUBJECT_SAMPLE_FACTORS           	-	60	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM9-58
#COLLECTION
CO:COLLECTION_SUMMARY            	At day +4 post irradiation, mice were euthanized and tissue was collected,
CO:COLLECTION_SUMMARY            	weighted, and stored at -80C until further processing.
CO:SAMPLE_TYPE                   	Duodenum
#TREATMENT
TR:TREATMENT_SUMMARY             	After one week of acclimatization in a pathogen-free facility, cohorts of mice
TR:TREATMENT_SUMMARY             	were retro-orbitally infused with phosphate buffer saline (PBS) or 12.5 mg of
TR:TREATMENT_SUMMARY             	iron dextran (Henry Shein Animal Health, Dublin, OH), twice a week for 2 weeks
TR:TREATMENT_SUMMARY             	for a total of 50 mg of iron. After 2 days of rest, mice were then divided in
TR:TREATMENT_SUMMARY             	groups and irradiated with 7, 8, 9, 10, 11 Gy of C-137 (n=5 per group). Total
TR:TREATMENT_SUMMARY             	dose was split in 2 doses 3 hours apart.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Tissue was extracted in 1mL of methanol:acetonitrile:water (5:3:2, v/v/v).29
SP:SAMPLEPREP_SUMMARY            	After vortexing at 4°C for 30 min, extracts were separated from the protein
SP:SAMPLEPREP_SUMMARY            	pellet by centrifugation for 10 min at 10,000g at 4°C and stored at −80°C
SP:SAMPLEPREP_SUMMARY            	until analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Samples (10uL injection for cells, 20uL injection for SUPs) were introduced to
MS:MS_COMMENTS                   	the MS via electrospray ionization with the MS scanning in full MS mode (2
MS:MS_COMMENTS                   	µscans) and ddMS2 (top15) over the range of 65-950 m/z. Technical replicates
MS:MS_COMMENTS                   	were injected every six to twelve samples to ensure instrument stability (Nemkov
MS:MS_COMMENTS                   	et al., 2019). Metabolites were manually selected integrated with Maven
MS:MS_COMMENTS                   	(Princeton University) in conjunction with the KEGG database. Peak quality was
MS:MS_COMMENTS                   	determined using blanks, technical mixes, and 13C abundance.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area top 
MS_METABOLITE_DATA_START
Samples	1	2	3	4	6	7	8	9	10	11	13	14	15	16	17	18	19	20	21	22	23	24	25	26	27	28	29	30	31	32	33	34	35	36	37	38	39	40	41	42	43	44	45	46	47	48	49	50	51	52	53	54	55	56	57	58	59	60
Factors	Treatment:Saline | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11
ATP	70394.35	36185.64	284662.5	194464.5	250455.2	612159.9	101931	34511.27	310894	27788.17	162652.2	24473.97	747120.4	581061.2	97945.41	47253.95	206227.8	657561.8	347962.4	598991.2	576933.1	67035.01	974040.1	162136.9	237928.9	107909.2	124352.4	374394.6	31473.27	19101.07	27127.52	339854	88067.25	322433.1	48003.27	41396.59	74610.59	431733.1	343121.8	23631.95	39875.78	958020.2	91023.85	25214.12	90824.93	73136.32	36990.61	25212.77	59502.45	233376.9	537013.8	21859.94	604750.8	136284.6	68668.18	29600.44	23959.61	105801
ADP	510738.8	489284.8	802411.8	739037.7	789233.6	1347678	535874.3	445280.7	714041.8	265372.7	611781.2	214173	1010325	1620816	628471.7	643421	1011916	2051055	1230713	1634925	1724330	821371.7	1458206	656177.4	794747	854672.7	872426.5	1163242	380667	292077.7	329815	1094506	871664.7	1083264	381074.2	500204.3	651681.2	831512.3	1086311	439135.6	298013.5	1135820	437966.2	325065.4	587825.6	798320.6	408081.2	342862.3	627889.1	1171336	1828574	309675.5	2030005	944607.3	831963.8	412358	431314.6	1387430
AMP	5420772	9776509	4088280	5545996	2829826	8588153	5270394	6949892	4813674	2021605	5425682	711162.6	5740426	10016840	7179652	7475360	10385970	13774770	6912902	9749521	10077610	13283880	6641470	3244054	7593312	9683960	7558522	7488932	6776686	3300584	5339012	7426082	8977277	8285430	4128793	9370267	7952362	5323523	4342568	6107038	3706677	5864032	3900377	5768030	5303432	12672470	7303220	5352098	8996151	7696412	7976728	6397628	11118900	8784813	8234776	7834222	6326370	16505250
GDP	47206.28	36383.89	32144.66	48370.16	21586.62	47702.34	31972.62	43227.67	30053.39	4633.531	41112.78	4434.149	50417.41	42985.61	53206.95	8603.815	52777.31	84530.84	40276.25	80010.65	72607.64	47989.51	61608.27	39330.14	27718.51	37016.2	55087.09	50001.45	11634.08	15098.75	13402.39	46673.17	60058.83	62978.62	36287.44	12238.67	78186.4	28696.33	32951.47	22113.51	15315.74	80188.49	15241.85	15552.77	17618.12	32901.68	20969.93	10145.86	35881.82	53256.19	68781.56	10554.61	103286.4	43662.29	37159.25	28151.39	23313.81	145470.4
GMP	2283068	1662730	573927.7	1713332	804556.3	930118.8	1444305	7741568	1075827	564492.8	1519999	170084.5	1070160	1185113	1907548	1523412	1473582	1767597	1234921	1404407	1353957	2767190	1155021	805019	1103471	1944002	1393853	1064364	1282374	1207241	953110	1030475	1671739	1611605	1476948	1596387	3179793	685644.4	831878	1039396	1192633	1610756	673996.1	1631648	836825.3	4005550	1726966	1155106	1874184	1223253	1302223	835880.8	1489822	1209579	1458915	1909583	1172617	2772574
Guanosine	236835.8	254120	38294.64	232045	175096	219510.6	226188.9	441955.8	159204.7	202202.9	115715.6	292497.1	330456.8	338432.3	254111.5	364266.6	600962.1	416958.3	202855.5	275631.4	316172.6	84570.38	127401.4	127353	285757.7	499347	350248	339345.4	477502.2	343672.2	299576.4	235616.2	449846.7	207108.5	83944.15	598510.9	558333.9	228406.5	67622.81	142284.6	352523.5	205454.4	114245.9	341103	292877	170154.1	500422.8	378409.8	288699.2	201921.1	320605.6	644617.6	460621.2	423565.5	402863.4	267270.1	670018.5	189675.8
CDP	16373.55	6778.848	35994.43	35953.64	28099.84	41534.05	18079.91	33418.36	29197.56	4402.499	12209.15	1964.719	41967.73	71410.28	17001.9	7346.049	37803.73	73255.4	48849.39	74009.01	68306.45	17455.54	53058.18	29948.38	25936.83	18043.69	23266.41	38087.86	1509.034	2303.741	1825.721	33157.07	17085.35	43698.38	12435.26	4083.052	39112.75	20824.72	24295.6	4726.623	1820.983	47528.22	10932.34	6123.717	8114.309	18982.13	3574.553	0	14200.96	47178.3	51284.09	738.3526	59793.36	23748.59	14591.81	4902.311	4643.739	68497.55
CMP	1056696	851572.4	123003.9	619726.1	223717.3	180004.9	642084.8	11123750	124535.8	142523.4	1188339	253396.6	387438.2	263875.2	1999412	532154.9	658767.4	412451.4	212714.2	488911.8	280056.3	544960.1	158541.8	553424.4	225671	793087.8	579116.9	464091.5	488190.3	634244.8	238295.2	184119.9	734724	421615.6	754224.8	357130.8	2983660	155823.6	210542.7	474612.2	841941.3	479261.7	229961.3	1366939	285651.4	5745744	1147842	349557.3	708681.8	443043.7	218533.7	317523.5	389538.5	618165.8	605833	1055134	598173.3	1379256
dTMP	1817157	904542	3723793	1740346	3838771	1714489	1786668	4850844	1664371	4335498	2546924	2143138	2026572	1092366	1736907	3084063	1511450	820414.8	2610718	1001309	1771176	520260.2	1722193	4871524	2143829	1914139	1076960	1188597	2061802	2501514	2157179	2006684	844011.8	890533.8	1324709	579887.3	1593883	1586185	3953261	3070364	846662.2	1464566	5512646	1705718	3775164	856900.3	1601355	698234.1	2650924	893135.5	553753.9	1102014	970890.1	1433923	1450792	1214472	1342179	833641
Thymidine	36627.38	33916.32	104425.8	50716.95	52967.05	28621.8	20778.9	54923.25	35999.04	83143.76	68563.34	35205.5	32701.91	26805.32	25329.44	33241.35	22748.5	22595.84	16644.31	15489.93	25027.1	0	8983.022	134143.9	14786.67	27373.34	12829.52	16184.03	25835.11	87938.27	114340.4	26569.46	26671.03	25102.33	37856.11	11450.73	32000.74	23652.86	115038.7	91874.93	20617.6	24810.64	67722.66	20463.4	49414.72	18233.29	42993.61	0	35262.56	20780.08	14024.26	26809.34	21908.97	29408.85	18881.69	25576.12	48566.68	18123.99
UTP	15456.83	6544.544	87952.05	95519.28	62583.61	168521.8	19807.68	5323.377	99926.01	0	59612.02	0	189391.1	183746.9	34402.75	1633.536	46648.81	167279.7	85170.19	211679.7	190407.6	8616.257	264309.2	69394.55	64425.32	13835.82	32524.04	107435.3	1758.593	449.3784	641.1016	71537.74	17063.34	115217.3	4825.501	1790.145	31877.06	101356.9	85022.65	1702.252	1836.604	350878	22844.88	1096.915	20173.18	7055.022	1248.05	0	7404.602	98556	144682.3	405.0143	183414.5	33973.16	4565.716	0	985.0977	26913.98
UDP	124191.3	100538.4	319886.2	491213.9	216546.8	472038.4	129329.1	215748.1	233069.4	12230.57	268282.1	5640.4	449834.9	570795.4	208338.8	44273.95	304519.4	647457	350840.8	668281.6	673135.4	175534	499610.6	304492.2	260433.4	100038.5	204930.8	423733	53982.88	18707.12	26685.52	281960.7	155767.8	498030	84394.54	47668.52	445810.4	229173.8	242331.2	48785	27336.96	553527.3	128210.8	83777.7	110022.9	144704.6	34382.49	30035.78	115971.8	512422.5	608867.7	33957.64	610714.9	251413.2	140628.1	38007.04	39154.21	342240.4
UMP	2755646	2506702	553834.8	1926903	618313.4	1150311	2008545	9356419	1165868	552676.7	1097582	332774	1016598	1180679	2218377	2384729	2238562	1992667	1049009	1284102	1182982	4445378	847112.2	1133498	1205767	2692650	2157689	1876322	1951698	1329746	1478206	1051886	2349294	1414878	2034888	2765547	2551312	858638.2	629659.4	1214674	954666.8	1037184	782376.2	2166071	677858.3	5239254	2041598	2317411	2455005	1460081	1574613	1999861	1620137	2371833	2517249	1487325	2116852	4269306
Uracil	8672921	5118968	9477667	11726000	15103620	1706625	3572242	9096108	3716388	6768776	9095560	6853918	3287154	1513723	8484677	5077294	3579448	1857036	9760565	6133304	7112724	8218954	5382072	15373580	7493622	6491292	6961376	5792050	4915064	11006540	7002360	906739.3	3179423	6824020	12101800	1529323	14504780	301902	17407970	12979400	6915020	4434884	11462350	7797846	7430100	10553520	6136150	8894835	9693825	7758802	1463997	2013887	2603302	6615470	6271646	9732096	7560416	7742742
IMP	399923.5	253951.8	165169.9	148934	193305.1	423329.2	350351	204054.4	571506.7	88448.41	217577.6	9414.032	275311.1	505528.2	253161.2	434534.9	313324.8	477688	593724.6	620296.4	428918.3	1609963	440455.8	874120.4	394352.1	482126.8	453073.4	427725	186010	173177.5	364645.8	322430.7	437791.8	309447	414116.8	568557.4	224554	181127.8	184230.5	295888.1	208130.3	366428.5	152192.5	339866.4	319569.8	1107557	277373.7	305397.5	492128.9	366781.6	452038.9	228515.2	553277.6	523047.5	506305.1	469916	315170.4	1027054
Inosine	1707236	1404906	324948.4	1123566	653190.6	753529.8	1674226	2234740	1512218	1729018	867893.8	3623576	1693904	2291649	2100483	3032090	3717179	2588869	1333294	1671164	2605024	900352.7	717809.2	1337622	1693823	3183904	2757497	2004480	2382226	1690774	2118934	1232967	2822621	1301747	656286.7	3627572	2585333	1241194	611631.2	1462889	3523201	1311747	727696.8	2279549	1227686	1712897	4909170	4289870	2570635	1497043	1507645	4447732	2883370	3353429	3540214	2798846	6129630	1815378
(S)(+)-Allantoin	429586.9	570591.3	409211.8	318890.2	337619.8	446801	391982.4	531642.1	483160.1	324705.8	327119	350215.2	247336.2	374775.6	248998.3	298642.6	222617.9	363408.6	349494.3	308434.6	272663	369033.2	365520.4	371701.5	282426.6	395794	317670.2	403226.6	274206.4	223750	252073.9	308606.3	364089.3	490423.5	311473.4	371597.7	326276.3	376366.3	174606	324197.3	269181.2	385433.8	279333.7	300215.8	311890.1	404259.5	330639.4	342150.9	271042.9	394502.1	302453.1	354152.9	350969.6	284877.8	415909.2	400998.3	482196.1	393315.5
Urate	44349760	43879540	62228980	45608680	74283960	53762140	35731020	28038590	48290240	56421630	28908510	46981260	30930720	32969690	39681150	50385300	33059290	28488680	39440300	38372600	26284340	15578810	39037570	17436010	28882620	28846070	28910510	29983930	60401970	69653150	48417230	47779050	35067240	33329460	54226480	43640140	41093600	40598500	63479880	29678830	46724270	31574030	56991020	46118240	51889980	22855000	34507780	70072920	32317810	37820530	36366080	42917950	28969870	33109130	31900810	37421500	36247780	28450980
Adenylosuccinic acid	147288.1	89831.69	27356.96	61567.42	61100.91	14129.48	90279.76	162447.1	60747.25	31797.29	59760.08	7220.079	32848.09	60259.39	158402.2	116467.1	53499.56	38139.17	46914.71	66035.91	84641.44	235294.6	50467.82	85723.42	34510.09	77485.73	157175.1	40890.07	22325.52	45663.2	62102.57	25270.6	136264.6	66927.34	238809.6	62218.67	130959.2	5093.583	72138.36	78081.86	94290.38	113928.5	23159.65	77581.78	26543.07	768448.9	120577.2	53008.9	187806	81766.09	34356.39	28208.5	63281.72	57924.69	147313.3	244460.4	48981.97	272227.3
UDP-glucose	248997.1	339252.6	257189.2	418257.4	153565.2	450305	270800.4	437648.5	224208	87181.46	277029.8	46181.83	313544.9	292982.6	361316.9	246278.3	416500.9	480422	220269.1	476806.9	377149.3	630511.4	265487.8	201229.2	276603.9	377313.4	427586	388781.8	214202.2	100410.5	139374.1	197707.8	243356.4	352928.6	134416.1	256103.9	406382.6	121248.5	71017.04	127918.9	127345.1	249777.5	100582.3	318167.4	97151.94	509186.1	206785	159719.8	232310.3	335756.1	334946.1	234761.3	348823	300847.2	301598.2	223700.1	225854.1	512680.4
ADP-D-ribose	623057.6	1175960	248652.1	369622.8	103905.9	691724.4	927440.3	251930.7	332252.2	229694.6	105606.6	135281.9	253372.6	560285.4	558577.9	907737.1	1023974	826468.2	325970.8	619746	508237.4	1134313	318935.5	125200.5	510546.2	1547019	1180890	434328.4	751942.4	540250	673006.8	683325.1	1165882	434412.8	166886.6	1500624	410696.9	466985.8	95002.05	528309.9	580253.9	229431.3	118372	596955.8	474353.1	1129825	825461	995083.8	706789.8	582161.4	906644.3	557233.4	841454.7	643294.7	768549.2	558015.8	379990	1019969
Phosphate	73663790	78168190	82723940	83143740	116867300	78661980	69454540	67679190	70485770	90269890	80149790	93435750	65962410	80504580	84577900	102485300	85479390	80289600	85159790	75813990	67314020	54236340	72952080	87900680	77395870	77362360	76054750	66184120	97066820	101256600	89367940	90058980	92943130	75167650	94161180	83529240	82818470	67142990	93475620	101407600	93111850	65962960	91203830	99269420	88134580	75167450	88956580	110689400	85469340	82112320	93632900	103030600	88351100	99658430	83171100	96961900	106911900	90492900
Diphosphate	9443733	8387246	9439401	8149000	10716480	7760060	10310870	4372858	8707910	10415780	7949858	11374100	7791534	8463079	8910515	11480530	8603346	8196768	7760786	7820050	6907492	5526054	8037582	8919517	7728856	8509793	8759518	7591340	10934060	9850547	11501060	10377940	9361625	7365942	10777080	9534392	7890564	7584682	9827779	10796190	11767640	7632852	10159670	10807070	9578745	7085396	12305650	11689220	9888755	9225776	9864143	12171460	8457707	9507459	8351872	10206300	12396430	8443619
D-Glucose	1408240	1959017	2685547	1999706	2302175	1860919	1042855	1165488	1243082	1846317	2738329	1373972	904898.7	1834929	1359440	2694265	1576255	2032683	1831487	1533405	1554277	5379322	1621361	4006083	1603870	1141487	1329716	1080360	1892473	1650076	2209615	1834402	1200053	1360668	1045649	1634849	1223751	975723	1648412	2270734	1154140	781124.2	1904658	1897515	1859218	3157966	1620581	1907873	1582307	1686673	1918786	2120130	1580956	1443603	1481683	1978439	1831996	1798362
D-Glucose 6/1-phosphate	1205842	1662736	1273794	3043798	1344113	1810522	1229013	6625276	966246.8	724987.4	3436468	806483.1	1782936	1422302	1553750	1421302	1760162	1546583	1192684	1752885	1542859	3556551	1548813	3077695	1364408	1626283	1643862	1806591	885027.2	830864	1019408	1169615	1464948	1757398	1268103	1471228	2254760	1118674	865336	871126.8	1029446	1264656	776926.6	1120721	1183043	1750411	1704386	1233977	1395653	1663091	1710737	1271013	1800637	1170136	1608882	1690004	1162460	2030674
D-Fructose 1-6-bisphosphate	105656.8	104011.3	398708.8	177984.1	396725.3	73265.62	95596.31	168395.9	119948.9	105970.9	221885.3	126530.9	69446.27	50941.17	102431.1	168119.7	40523.12	24207.7	165941.5	65795.54	38088.59	291390.9	116215	186229.9	104020.2	44429.11	28015.32	50987.71	132359	156267.1	123740	26190.44	16079.96	50705.67	126310.7	36537.25	80897.05	106581.5	222935.4	182005.1	51421.39	48301.57	173052.4	177977.8	219888.1	119048	26853.31	108793.9	137710.9	71947.23	21081.8	37815.26	47391.63	39219.11	54997.95	101772.3	43720.47	150303.5
2/3-Phospho-D-glycerate	199234	133665	121379.1	340017	379341.1	299850.8	196488.2	1451228	177228.6	35593.09	347172.4	22560.05	236801	94445.88	253680.6	53132.08	129710.2	148237.2	230343.9	192371.5	254738.8	1004570	204209.2	345312	188940.1	143795.5	214458	188643.1	24619.15	73032.99	52479.43	75956.49	289533.7	280959.8	207677.5	56466.96	678292.3	49492.11	101547.5	130887.1	168119.2	252091.6	92191.66	149766.8	99882.54	817324.8	197984.1	47379.36	248955.4	386069.3	203532.6	31455.82	384245.1	169466.1	163886.2	256091	73515.88	526723.1
Pyruvate	1305174	2483190	1665481	2723518	3568176	2909301	1571074	2524485	2014754	1601292	2420502	1715939	2408629	1397139	1883402	2047118	2209724	1500092	2237503	1759504	1779460	2164814	2355262	1287969	1515933	1842478	1629280	1417792	2195845	1974433	1657457	2787855	1983923	1571235	1071622	1831472	2872894	1325288	1202725	1448966	1265003	1480433	2224854	2556574	1853948	1980648	1440521	1457142	1510318	1759162	2182991	1528483	2132283	2150751	1461107	1325449	1413891	1104434
Lactate	196964400	294713900	282578300	269215600	284194300	290593800	199567600	120830000	197501200	205812800	232917700	272943500	188664800	216106200	162861100	276657700	246790300	216165000	211934000	208170800	232702800	199854400	286423800	156549900	227752400	228779000	196971600	183029800	210721700	248456100	248047200	243657300	209630100	175334200	124607500	240014000	197646000	192512500	194501900	224391300	172723100	168478900	231203400	196770400	227317000	167442700	219663000	235950200	196835900	204182100	176653500	250342700	195842400	209946400	184943000	186366500	217328800	106223800
Mannitol/Sorbitol	1793531	1213012	1670508	2471559	2863778	637944	1178084	4170070	886845.2	980537.2	2488768	650693.7	1720929	913328.8	1737477	814524.2	1203335	433122.9	2049238	1256440	1305079	2933128	833697.6	2625187	1128286	627140.6	924677.8	2001208	1801424	2856976	1793605	585652.9	1253676	1457763	1696527	2764293	4559385	790463.2	2906572	2753216	1630261	1512998	1851570	2295172	1421377	867996.3	1497131	3319824	2115507	1221146	715009.7	1314432	835243	1652286	1228650	1875874	1027043	1295765
D-Ribose	853417.2	830116.2	2060067	949406.8	1714992	791787.8	534505.9	859991.3	1002114	2129362	881432.3	1885096	480788.8	563483.6	1246906	2060905	598511.8	422401.8	1370866	522719.9	614348.2	194079.6	1157672	1397030	1140670	780938.8	872154.9	498727	1674345	1726891	1308044	659455.6	424263	646436.9	1388522	903002.2	969720.2	528748.5	1711070	2300123	962437	247580.1	2016398	2060539	1890811	478783.1	1194216	2312146	1219506	721780.5	922902.5	2315588	510832.7	828949.8	862832.7	1858566	2221101	1094979
D-Rhamnose	25252.55	98068.75	70813.64	86246.46	109068.1	157475.5	34749.43	31513.12	44474.72	48162.27	71157.51	42308.95	26699.77	73148.41	15612.46	79174.98	73313.69	77402.54	46183.27	33358.3	39162.61	321023.3	31850.34	254048.4	77242.91	83180.88	89972.04	39261	52880.42	46646.15	51889.11	73265.7	64219.32	82412.66	23822.41	178817.5	60941.34	47231.69	35303.58	35383.92	34076.79	30433.14	40180.65	81178.81	38784.75	336069.4	49398.3	66025.6	52138.9	108440.8	69902.59	124794.4	75714.96	73233.05	81935.96	61713.28	108727.8	81333.32
D-Arabitol	892895.6	1157010	1470179	936641	1104648	1199609	572086.6	382895	769530.5	1110781	886856.8	796660.7	492532.8	829855.8	722177.3	860402.4	713498.2	1011610	791441.8	900931.2	799613.9	407860.3	739443.5	863820.7	913591.6	636943.1	722716.4	437694.6	1160239	1145457	1041137	1031741	643763.5	631283.8	711572.2	1064743	702033.8	763453.7	981405.4	1294615	705800.8	376380.9	707487.9	1044052	1045825	603133.2	877479.5	1017859	936028.2	1069266	1110972	1411094	688233.4	696053.9	444282.8	821473.4	1039324	578857.9
Citrate	6928498	4503144	3738000	4513440	1663530	6083562	10635430	8310700	7357242	2864151	5094542	4418982	8298250	11650640	6290774	5447950	7239192	12173720	5282777	8628949	8741447	7117510	6434204	4008044	5467494	7534822	9472512	6869534	6562554	2744269	4141200	7151282	7806732	8509052	4596662	10930730	7778158	9243313	5486850	4172321	3691623	12052460	3181691	3308275	3214055	6608078	4658319	5599746	6773476	7065708	13040280	9417220	9382713	8764908	7785576	4044251	6094424	7900268
2-Oxoglutarate	569902	842559.8	883617.9	622457.7	764636	814404.7	408894.8	135097.1	575573.8	610099.8	498974.9	654641.9	510257.3	671596.9	398456.2	922401.3	812384.2	739044.1	746682.8	700949.7	736394.8	587184.9	629848.9	661783.8	767904.2	517658.5	668240.8	411280.9	701277.2	752259.1	728791.5	877933.4	791344.7	432679.4	405145.5	633970.7	426684.2	349763.2	584383.6	784228.7	492370.2	389710.5	492635.4	588387	679094.6	466324.2	508212.4	767978.7	600168.2	743158.1	881214.3	948251.2	925767.8	716563.2	637020.3	671358.9	827002.3	770536.2
2-Oxoglutaramate	83842.45	69394.56	67134.3	95831.4	157319.1	91041.6	90478.12	119144.7	102419.1	99962.46	36543.86	83105.93	94942.46	56797.22	86569.14	104794.1	71100.36	67642.85	70154.67	62784.7	69757.52	62177.57	87797.37	110327.9	66701.34	54793.8	49591.18	80670.34	88729.75	99188.54	90510.46	57615.95	72375.8	82269.72	73696.75	63291.5	105768.1	68296.54	98620.09	68937.77	74097.96	78982.02	110038.8	98007.75	92115.35	73141.13	83720.62	119441	73027.46	80869.84	48518.84	67977.56	52222	53548.68	33313.76	76746.27	60262.22	58710.07
Succinate	8502669	7976456	6807354	4812343	2538435	6885490	6785304	4703982	3788603	3014051	10134030	548441	6133936	9987106	8499382	3366375	7113330	9646566	9190037	8278102	8180506	6674796	5597630	6070614	6085500	6477264	5405646	5428456	5168664	3876501	4673842	6698016	7408624	9164377	1209670	6229926	4831504	4736132	5090644	8991350	3828404	8358590	5004996	4530500	8400785	4677750	5936416	2412081	10036840	6663910	5580292	3890784	8106304	6567120	4697812	4778758	4063058	4047995
Fumarate	2174498	2317250	1647264	1757457	1602100	1957571	1329559	1876382	1241968	1810481	1248601	2040117	1167828	1270647	1242012	1984129	1636582	1239060	1575448	1463738	1186222	1856688	1386927	1252566	1443101	1526645	1927002	1204511	1575858	1672833	1700024	2375891	1911157	1370599	1665320	1951423	1949987	1195877	1220354	1325333	1503630	1335623	1157361	1758101	1279318	3619158	1650473	1632758	1682541	1923258	2164958	2544315	1334417	1502771	1926161	2029553	2189660	1903808
Malate	17839070	26016860	20582210	23676180	24405020	19626140	14228540	24062360	16041120	14675360	20843790	19812260	17133250	13980540	17544200	21458160	18026090	14410450	16795760	17634450	15734360	16634860	19636270	18764230	13218530	16306100	17470820	14821340	18251250	17975470	19336300	24680680	21055750	16237590	17633410	20273360	23322260	11877480	15885070	15498780	15211730	16991520	13468510	17400620	13382160	27012040	20342490	18278200	16721470	20591000	17327000	21484070	14128000	14003150	14266980	18647460	18275100	18226660
Oxaloacetate	21909.73	29350.6	11043.37	31036.09	39415.05	29372.21	13021.08	30237.19	25226.94	31252.69	35358.18	29079.97	15030.11	30676.79	39922.54	27360.41	27327.76	15623.62	12747.26	34098.07	20409.91	16258.09	17667.99	44026.04	13467.71	29594.56	25622.02	19551.24	26723.97	42949.94	13860.63	42643.2	11650.44	27870.3	36008.81	21552.28	21552.49	22126.34	29955.09	35485.14	34358.66	27699.63	20909.7	20911.22	14868.43	34379.94	34387.09	22470.13	28236.46	21504.82	54839.27	32955.61	43779.5	18003.74	31811.37	11276.94	17852.67	44288.54
2-Hydroxyglutarate/Citramalate	1232845	1202739	761261.2	1372866	620275.3	809685.4	1016609	1754486	676334	564203.3	974009.3	603351.8	716036.9	668445.4	1021402	370771.2	839561.9	1026323	654526.1	874058.2	886669.2	1140766	456324.5	554267.4	515350	679750.1	616098.8	548428.7	966692.5	623442.7	651247.1	455632.3	896937.7	1307897	586571.3	934463.1	1421434	574202.5	705968.1	787510.8	640127.3	918904.8	541520.6	1040659	537686.9	1246840	825025.5	395099.2	904833.3	925541.3	782595.6	638194.2	779499.1	809781.3	720973.5	528185	528353.6	716336.7
D-Erythrose 4-phosphate	96603.7	67691.01	29976.18	59665.16	55825.6	89585.54	78770.09	25673.63	82093.32	40581.96	20280.03	46389.5	62954.89	48613.5	58476.91	125736.4	77952.59	69672.71	74334.71	62024.89	61335.68	105862	51522.24	73315.79	59384.77	77749.5	97782.12	55625.8	35538.99	50559.97	66051.9	63478.33	96518.75	53507.79	29508.19	74785.02	60855.9	67985.8	36135.38	48182.14	62624.35	69822.8	25277.38	46353.69	15395.31	54407.87	81894.03	61239	80452.2	23079.83	73262.02	64637.58	80139.84	67653.71	84936.59	87845.24	69841.19	75725.91
Sedoheptulose 1/7-phosphate	199740	234770.5	91643.88	232720.2	120686.2	224620.6	198589	361786	129976.6	119881.6	193561.6	125607.3	178533.4	197361.6	171148.3	269780.5	218263.8	183325	122641.2	180503.3	187797	436349.1	158760.5	233487.1	142397.7	250246.3	320613.7	186114.2	151549	160982.1	147031.6	150131.7	280922.7	193925.8	164627	262204.2	282145.4	110939.6	80347.65	109884.4	219422	132499.2	89958.8	183117.7	120551.6	538154.9	284782.9	264794.9	223247	195772.5	174906.6	301301.2	201603.2	189589.1	281337.9	316639.2	241572.2	367626.8
alpha-D-Ribose 1-phosphate	989696	891463.6	350372.2	697230.9	555136.2	1016670	805858.8	1157358	871546.5	923371	644223.8	806958.7	573482.3	929637.2	640284	1155399	861054.3	839167.2	539560	852760.2	719250.1	739015.5	484779.5	640137.1	656317.6	1110522	1206105	718438.1	885144.8	850878.8	900694	949673.2	1262114	601310	1078771	1189707	957613.1	871521.2	293093.2	477841.5	1317534	635565.3	410097.2	769235.5	747806.2	1157040	1585991	1102102	1227182	729254.2	1385596	1405331	1476362	1197642	1377244	1605550	1398992	1502515
Glutathione	17595840	33378730	20296050	20728550	10125200	31729480	24048910	2196682	24863000	13580840	19965840	10986820	32687900	35642190	21676060	24839390	32265770	37858200	21665100	36714730	35990300	32891300	31358540	18738410	29276570	32140360	27165620	28363190	22439120	12208170	18062480	36378370	27276090	19593190	3204553	34333990	9823827	22797210	13781010	12942930	14970090	26818350	8652071	14411820	13747600	9611477	24520240	18470440	21719160	22932250	30538960	22650670	31761370	29903040	21401910	13870630	25876840	17675680
Glutathione disulfide	440117.4	604615.2	467211.5	571343.8	348861.5	750384.8	538998.6	12997.53	524449.7	454688.6	196316.6	515003.9	278599.9	521645.9	247306	527094.4	678635.7	668869.6	575665.7	422537.6	537962.8	883951.1	466075.6	531469.1	650668.8	547840.5	536264.9	499048.6	690395.4	376233.4	585977.5	500449.2	489204	342478	291497.4	840846.7	207109.3	403465.8	283466.2	174487.4	328152.5	255062	179559.4	374266.4	401163.9	203460.5	340474	468995	381174.9	538820.6	800337.3	709738.8	507100.3	647730.3	446444.3	449041.7	620976.8	403873.8
5-Oxoproline	19675070	9925421	16493230	13586080	38211100	13244940	10789650	30464370	18380270	32438650	14329590	15509580	11606380	12170790	21622830	20924980	14036940	7983038	31113330	13652610	11482090	5841094	12501020	30555180	17199820	9429115	10605970	13195320	25158840	22523260	18342000	13098990	13997250	16509540	47593930	10994180	25702340	8731941	34171150	31098790	16428950	13064780	30653610	36930260	23663710	15560860	15299150	26700390	17388100	16816550	12831080	9871196	10517650	15012030	11109220	27403740	23176180	25171260
S-Glutathionyl-L-cysteine	1056054	649577.4	2861388	1079075	1308758	1016724	678683.8	429125.7	1015432	1064980	702412.5	962346.7	525659.1	814069.6	768840	1583826	890539	799549.9	1715390	982410.1	790191	776040.8	878985.3	1588494	1164570	746867.2	662988.7	832277.1	1664455	1015860	1371508	767531	814226.2	552204.6	1384977	658417.8	927453.3	434234.9	1461518	1174714	942815.1	481001.5	933560.8	1005727	1616478	676860.4	753124.4	1587170	1091026	1020589	899510.1	897559	897063.7	992718.2	808208.4	1492360	1585440	1327497
Ascorbate	43483270	38711720	39344920	16936940	6927504	46006160	55045740	40168.87	40062010	35637390	30484430	33773120	50952700	62697870	33439870	36934060	42015720	39374590	33917110	50051970	50160620	24614930	35342690	17916580	51244890	58410320	43729220	29050640	29624690	38599220	36290030	49032640	41723700	40524760	32640850	54821480	2041612	55758430	46082630	39997070	39158760	57221560	32775780	21009190	41819620	19599820	49002690	38298710	48826580	40185040	76990820	41478720	41134880	47749570	54897260	33270870	50887440	41141070
Dehydroascorbate	3311710	4022182	4300518	3786915	4609554	3581424	2065334	895205.2	2967711	3090019	2888106	3490626	2858816	3589109	2801561	4502128	4549952	3355385	4337332	3668150	4035825	2678464	3099501	4069713	3881516	3673527	3649684	1996508	3769948	4506598	3960430	3124540	4228894	2702368	3275254	3292741	3214811	1526748	4025788	4342486	3067907	2029905	3038090	3378566	4190853	2031119	3937273	4818348	4347396	3404384	3834171	4182350	4403446	4214840	3537262	4738884	4830020	4127061
gamma-L-Glutamyl-L-cysteine	772439.1	207627.2	488544.5	279742.5	799135.2	333053.1	324899.1	405932.1	592835.2	730408.1	372090.1	785606.5	468543.2	403793.6	858309.5	975621.3	367372.2	210759.2	2302080	378125.9	458775.1	227939.1	818924.7	1146805	990457.4	472869.8	242282.1	497747.9	686711.1	534750.2	451502.5	225316.1	279339.6	364310.2	545756.7	317273	363633.1	158946.5	754049.5	955198.4	569851.2	437189	706481.8	651313.9	1113322	446435.9	716527.8	787834.4	918695.1	301702.7	245579.9	522009.9	655595.7	509270.2	1017210	1010765	1139306	815276.7
5-L-Glutamyl-taurine	220843.2	163723.8	184553.1	162983.5	680034.4	408072.5	246092.9	483259.7	483330.2	457836.8	203401.1	359852.5	184112.9	406445.8	514953.8	677927.4	407492.2	304909.3	397379.8	313227.2	219753.2	146502.8	210387.2	536491.7	353836	306320.3	341942.3	430259.7	423887.5	463378.9	515795.4	333438.3	202708.1	293710.1	654004.4	333765.3	555119.8	367391.5	534221	335249.9	435116.9	222790.4	421345.9	888670.6	708306.8	530257.4	464261.2	564277.3	319782.4	358706.1	331326.7	486913.5	435035.1	394682.1	455757.7	641329.4	843430.5	684426.5
Cystathionine	299010.6	270581.9	54416.32	800960	153739.9	52196.05	275713.8	1540027	104545.4	58958.77	680659.7	49499.7	245104.9	5346.125	711701.8	25820.05	327235.2	231490.4	71781.85	221391.3	214115.5	194307.9	24668.29	284478.8	92367.26	137907.1	255653.1	188364.1	177341.7	158276.8	93617.72	13723.2	307280	456842.2	216554.5	62507.64	906981.8	13545.39	64928.64	160489.9	337899.5	626500	256417.8	360693.5	183175.2	949098	319012.6	165044.1	170810.5	235799.2	28651.44	0	210821.2	212212.6	95760.56	299478.1	173761.3	308109.9
3-Phosphonooxypyruvate	41187	68237.2	66914.07	39244.37	52665.18	81836.66	60311.26	31634.82	59758.55	52682.03	32553.09	80364.11	48046.31	76748.48	12565.65	82543.57	74417.91	81999.95	60644.48	89040.41	82914.27	72012.22	77258.25	68063.86	84774.03	59627.66	91745.62	45673.45	60675.36	22644.28	60928.04	88120.13	90589.16	51016.45	23619.19	84735.98	37797.75	81547.7	12081.77	63850.2	53226.36	56203.11	35685.21	63575.06	65473.36	92333.06	81309.05	80802.01	70779.02	76334.95	112442.6	124375.2	92591.66	76025.73	73190	85129.93	102274.9	89961.02
N-Acetylneuraminate	433643.3	366052	446837.9	453024.8	448347.8	500397.7	331520.2	173944.1	430238.8	371743.6	368062.5	297513.3	265834.2	374181.2	342316	436723.4	356612.8	357046.7	433866.6	319942.8	350672.3	785488.4	277918.7	597995.2	312112.8	332033.4	242327.3	352720	566742.2	580459.9	641874	458168.1	519008.1	339134.3	328107.7	610522.2	382320.9	282627	411600.8	408052.5	211013.9	344922.9	334158.3	467311.8	354239.3	639445.8	531804.7	390602.8	394038.1	360117.8	407051.5	540727.5	444322.3	405626.2	309454.4	278882.2	388415.4	395909.5
N-Glycoloyl-neuraminate	98981.48	84553.98	89362.31	106538.6	87978.84	90971.18	55815.05	106162.5	72358.8	143354.3	135245.8	67584.83	72993.79	102341.9	76826.96	89481.57	75369.09	82421.77	87797.26	95475.12	87577.69	182822.5	81284.38	127210.7	74112.22	68152.66	38131.14	88841.74	93754.34	154021.7	298696.3	46025.47	62684.5	102488.2	137458.8	87796.59	107581.5	75020.09	98174.9	107963.7	55116.7	48204.41	60288.61	68118.34	69072.6	101816.1	153415.8	64799.93	66373.18	114349.3	147178.9	77341.77	63831.39	55571.88	50956.66	84652.52	88900.34	142442.9
alpha-D-Glucosamine 1-phosphate	621128.3	638457.2	2112030	530133	408527.6	335056.6	343630.8	279660.7	320310.7	270720.8	427257.9	224172.8	240975.2	308262.5	274145.2	290754.2	326481.1	276828.1	300496.4	338077.7	308173	264500.9	278146	664341.2	287311.1	282365.3	272865.3	298574.4	494039.6	315523.3	321556.7	383959.2	287573.3	366556.4	214076.1	315443.3	306826.4	283299.2	498221	400950.1	307629.8	276055.2	309614.8	269162.8	282556.7	216012.6	296357.1	328340.8	311987	314536.3	299756.3	300400.2	275409.1	343822	245584.2	265477.2	301887.1	226783.6
1-4-beta-D-Xylan	501624.7	357540.3	769663.5	413010.7	882492.8	302527.2	381230.1	208570.2	404914.6	866670.7	483353.8	778199.5	289826.5	253262.2	416645.3	633774.9	263587.5	185112	608827.9	278986.7	360328.7	131047.6	520768.7	561529.5	361278	340293	362877.8	274694.9	658982.1	701821	711397.2	302275.2	239263.3	316722.3	493601	358017.1	398298.2	255569.7	831075.7	806316	478444.6	156253.8	731338.8	730460.4	589379.7	225613.1	448527	820198.1	418941.5	451906.5	345844	734027.7	274830.6	434538.8	473116.4	685165.6	803216.2	431264.2
UDP-N-acetyl-D-glucosamine	670320.7	977812.8	388532.5	1526806	640973.8	1115391	736187.5	1907321	517957.5	194562.6	1407385	254207	820515	689962.6	1218817	695296	1143636	956205.2	383712.7	956463.2	873150.8	1982993	889205.7	1096495	699035.2	992603.5	1152336	962404.7	421205.3	388049.5	291489.8	636214	559079.6	1147501	416099.1	589293.5	1590450	252403.8	208450.3	240380.7	445971.8	824456.7	343916.5	824327.7	266772	1936163	550279.2	364645.2	395991	869725.2	555133.2	354797.7	812907.5	579987.8	734528	641114.1	516515.4	1190697
CMP-N-acetylneuraminate	118347.8	140750.7	135231.2	208111.9	143970.9	285874.4	123781.5	151671.5	175615.7	93194.91	143105.1	133047.2	98398.9	211498	117495.2	184375.4	185230.4	146829.8	125600	140721.8	161930.1	691575	159473.9	557024.7	154515	152425.1	170326	149682.8	170738.4	109351.3	143512.8	167269.8	151975.5	155509.8	128897.2	311335.3	181055.6	101089.9	107722	77021	90771.01	121906.3	90644.56	139891	99003.81	524082.4	122253.9	108961	109711.1	146673.2	245432.9	187332.8	178401	187186.4	141335.7	140203.5	169752	199976.8
Phosphocreatine	727442.8	562873.9	290082.5	1976445	703222.8	1369527	300333.9	2188324	362028	0	979885.7	1495.482	1519857	707567.7	1366313	4307.053	622860	676671.3	565406.4	1403596	1176119	529224.9	1639910	994659.8	228216.6	154707	979261.5	866681.7	110442.2	12226.61	7577.529	595375.4	596163.8	2339553	252444.3	28842.9	2698948	714194.8	119680.5	98858.75	29552.43	2142006	228402.3	929241.8	66972.8	923190.8	189854.6	12228.84	124219.2	630272.6	321682.1	0	1212190	456307.9	365268.8	39885.25	95745.72	554514.7
N-Acetyl-L-citrulline	172751.5	271795	146072.3	623845.5	315663.2	87354.47	142701.4	2649029	99562.54	49157.99	978854.5	101822.8	246332.7	68495.43	476605.6	108140.1	230697.9	119947.1	181213.2	138644.3	136546.8	74488.6	95420.07	406288.6	117426.4	104520.1	207649.8	311545.8	161328.8	374550.1	226980	115439.1	185005.2	235989.2	119633.2	152282.5	1310428	57778.68	100584.8	192474.9	335215.3	234609.9	239849.8	206398.8	519198	287024.2	227255.7	375758.3	314738.1	136409.2	42475.2	47524.44	114280.8	198852.8	123418.3	200899.8	73845.2	64572.36
trans-4-Hydroxy-L-proline	895695.2	978486.3	1193420	1804759	2111797	489303.3	687769.3	3419312	651792.3	713620.5	1831639	762691.6	1032174	655690.9	1304971	999283.3	870667.6	599225.2	1571323	1042012	984356.3	421258.9	780228.8	1880588	876999.3	422161.7	714562.7	1096813	1100126	1915457	1315122	706300.3	857134.5	797658	895233.4	627598.3	2352350	352780.4	1499664	1184820	1025904	993247	1760825	1057512	1679677	1038567	973582	1820879	1551348	1021183	410044.6	597577.7	849852	1176914	845247.8	1431731	666562.6	465660
Taurine	174043700	208759600	202430200	131495800	233949500	203787600	163869500	87037260	155199800	188408600	134318000	187375700	132966700	200570000	154843700	246627300	198819800	195181600	230605400	186448900	208797300	145698300	168425100	164137100	189428300	175740900	165059300	192868200	199268500	192105300	220962300	220568100	187219400	150341400	150988100	198766700	142258800	163329100	165150500	188909100	164412200	148346600	177588700	180282900	215229900	136876900	191594000	242109800	159745700	198741100	160376900	232980300	212076500	216874800	229512800	214871400	197605900	191583800
3-Sulfino-L-alanine	176306.3	188089.6	179945.2	186513.1	257730	206763.7	126962.6	197123.9	200832.3	150708.4	238417.8	147928.1	99572.73	134895.7	121752.1	302011.8	158719.3	225834.1	265052	146796.4	190415.8	165276.5	180225.4	241987.2	193421.3	139466.5	148674.8	127783.5	233235.8	173158.2	180073.1	187431.7	238090.9	138797.6	153536.4	158902.4	207521.4	84456.85	175267.3	351865.4	141656.8	116881.9	134614	192139.5	206824.5	237405.9	203497.6	264103.2	256875.8	205174.8	152055.6	242179.2	207059.3	210824.6	150015.1	218303.4	254393.7	284862.8
Thiosulfate	22943.88	43622.52	40739.69	19380.52	34266.25	31197.98	21135.08	47227.28	22965.72	33470.56	28529.55	32999.93	18411.14	34676.36	27447.87	38770.41	24701.55	19748.86	29598.43	36223	25611.55	3310.4	21057.85	11094.85	16302.63	27704.58	22682.08	19310.06	36639.63	60542.97	47856.72	76918.52	27936.08	31019.02	26659.66	51800.27	37203.06	23160.51	56003.44	42282.02	33110.83	44152.82	75943.51	71103.3	46897.5	18011.64	31885.56	56631.19	32851.66	37790.88	31452.43	36073.44	26149.92	26906.51	27871.77	35949.03	20159.98	19024.46
3-Sulfocatechol	17053.33	22404.2	19727.94	16069.57	9434.598	13828.89	10675.49	26960.2	9946.512	11168.64	26460.8	10568.09	11109.7	1240.729	7588.402	5716.925	13118.11	10325.36	4562.068	6749.47	8086.008	15686.66	6832.136	5664.435	924.558	3527.563	8361.616	2184.795	11017.55	16491.96	23709.79	17932.79	20968.36	3099.198	1394.189	6214.418	5308.874	11622.6	20636.59	22944.59	17748.77	19750.7	24308.02	10033.82	9771.552	8588.775	11388.49	8296.483	9375.332	9255.557	9010.765	11340.95	9448.278	4323.693	3798.424	551.9249	1313.16	542.7289
(R)-S-Lactoylglutathione	13521.78	8563.862	13624.44	15188.35	25432.62	13023.16	5288.099	56985.48	9051.183	25850.17	7602.923	24798.81	21714.82	5929.204	22335.71	32554	18973.13	16647.99	66481.34	10657.95	7086.107	4549.963	26300.47	32357.11	46309	17898.57	10052.47	7625.77	19038.1	16862.65	14926.1	7309.164	8682.849	6122.392	15510.45	8512.865	24006.7	3937.732	13378.09	22214.05	18531.04	7784.869	18710.88	20816.81	33263.31	10586.59	12067.97	17186.25	27076.86	5770.541	5000.831	18313.17	22482.44	6496.318	40899.95	39058.71	52186.14	29799
Indolepyruvate	108937.1	120808.9	131591	119886.1	131234.3	50300.75	78671.75	95451.93	99978.04	90382.28	87377.49	59449.57	106893.9	97014.5	107381	76900.59	77911.55	50237.3	112973.3	134383.1	86215.43	49505.93	80136.32	157071.2	114115.5	65145.7	91556.94	136442.3	113237.6	92414.94	99359.85	61263.36	111069	83741.21	124185.8	114097.8	112196.9	29765.39	121281.7	165808.1	97808.37	97796.25	101654.3	111974.7	144769.4	75679.74	94231.72	181989.8	147418.5	86532.22	32987.41	43480	85919.01	118965.3	97797.77	115744.4	79934.78	120413.6
quinolinic acid	1232076	1410609	2155994	698695.2	1740865	2510964	1138244	359198.5	1108492	1253151	597137.8	892999.1	997766.2	847364.4	622236.4	2376124	1356335	999022.2	1056656	907431.7	910618.5	348254.7	812252.4	559357.2	708942.3	637931.6	531440.5	1270849	1638434	1768136	1504055	1685633	1328766	720344.8	1018990	1202651	945615.8	1013081	789705.2	884305.7	779111.9	644945	894417	1243249	977480.8	420534.7	942043.8	1530102	704528.8	898171.5	795544.8	1012671	1140558	1036939	963325.1	803492.6	920058.7	1168829
Glycerol 3-phosphate	3252587	1324575	1737593	4245244	1617489	2219277	2096497	8000884	2570887	256980.5	7864640	131111	4391653	5067434	4968256	570901.8	2565335	4970486	5304732	6210274	4277904	3155647	4710610	3961138	2906622	2712156	2268063	3839521	987991.7	517229.7	526425.4	1659285	2946184	8786300	721680.5	800759.3	4686382	1937282	1506811	2161328	4071955	6319584	1401638	1824527	2723073	7103754	2795522	1042773	2433023	4153532	2112068	285068.4	3695798	2338508	1284217	5438684	779442	3231270
Ethanolamine phosphate	4286678	4417392	2686464	6406410	1528205	3014665	2328544	8566955	2309530	608961.9	5735406	585059.3	2500802	2673863	3740203	1297589	3444239	4236812	3327661	4010359	4186921	7369648	3394627	4419004	2710636	2694192	2977629	2494290	1264088	1061830	1137077	2692948	3956406	6602316	1974981	2025774	6990750	1362750	1662004	2508636	2674785	4644838	1217901	2660175	1521713	10828260	2775913	1621161	3535366	3952479	3317060	1044074	4691240	2448719	2620755	3976825	1327759	7070896
Sphingosine 1-phosphate	31963.23	36921.21	31117.07	31523.3	38246.79	27029.22	27728.17	27828.22	31701.09	31355.55	31950.62	28106.94	26039.31	27491.17	27865	31664.08	33322.89	28041.19	24844.28	32627.08	20839.63	50950.25	23465.89	41315.88	24798.87	25096.1	34342.92	17435.35	31465.95	33347.11	35375.84	31313.67	29688.53	26119.05	35483	28339.79	25746.39	20808.33	29794.72	31541.98	36676.12	25823.54	26012.52	34375.44	35074.74	39824.35	32457.84	37249.13	26387.87	27989.7	30649.64	23780.56	28683.01	43634.64	16805.92	36426.92	26380.45	25589.75
Heptanoic acid	521838.5	805517.2	849926	787447.8	908296.8	692616.4	312211.8	983814.5	523414.5	720462	780283	473025.4	316770.1	783299.2	488590.1	850919.5	767759.8	1058777	788079.2	745026.7	832021.7	741652.4	702744.3	888250.7	451890.5	602680.2	539090.6	493230.5	940392	794178.2	583192.9	857676.7	702179.2	542142.7	591872.4	838034.9	579192.5	416487	617437.7	695326	628299.6	328144.9	472558.5	695500	995176.8	758483.3	471698.2	886794.2	779395.5	997061.7	729730.8	1133912	711567.3	824445.5	517225.9	913750.9	688745.6	858413.8
Octanoic acid (caprylate)	660222.2	1246414	1118210	933658.2	1077426	870002.7	543483.5	1259025	819793.7	844843.4	2023326	789357.8	392105.4	955478.7	828737	720489.9	927010.6	1329907	1126600	1294286	1194489	798229.7	1110574	1062078	649712.9	748299	797717.3	694450.1	1295971	1195902	798352.8	999632.5	920257.3	926233.9	589906.2	1010537	930540.3	531032.4	812097.7	1022625	549065	513928.2	590992.2	958805.2	1171470	718156.4	664920.5	900880.5	1275671	1420059	1085348	1442468	582878.9	942531.2	680769.1	1297514	1022444	1250297
Nonanoic acid (pelargonate)	1488740	2667479	1906431	2292502	2369338	2543926	1041091	3404971	1574090	2257927	2690005	1895283	922146.4	1966376	1882524	2746333	2762102	2884475	2775980	3237311	2935024	2473485	2502537	2931192	2156770	1200617	2292520	1966848	3779606	2532269	1988964	2754055	2664154	2167872	2011226	3689422	2231076	1848916	2281124	3082379	1613890	1061572	1773384	1943125	3824150	2022767	1731193	3069199	3748063	2540601	2593547	3691911	2951942	3168008	1701488	3158797	2669676	4038028
Decanoic acid (caprate)	363890.4	551719.8	483998.4	437238	465818.3	448366.9	102890.9	595097.3	349631.8	494385.1	1242812	328748	151581.5	369127.5	315783.3	459511.6	424099.8	762213.3	439476.2	414071.8	474290.8	394125.7	433796.3	530739.4	359262.9	350266.2	379244.2	212347.1	603158.8	524047.8	365489.1	496303.8	470281.8	333176	347153.2	487760.8	445216.8	292159	301279.6	453301	373403	194313.4	328062.3	369460	519217.9	466948.6	334677.1	538503.5	574722.1	655116.2	359167.6	478157.9	404873.2	455989.8	267367.6	554525.8	373976.7	581761.8
Dodecanoic acid (lauric acid)	663136.6	680594.7	577252.9	427181.2	507689.9	328468.6	398272.8	384368.3	263246.9	457752.7	3340036	265984.3	193990.8	413466.1	428172.2	353299.1	524492.5	873106.9	354920.5	433112.8	465486.2	434394.1	257657.4	584069.6	317913.4	377811.5	425267	270092.8	583450.1	797487.3	491622.2	377950.9	352328.8	318145.8	293035.5	419078	415020.8	206087.5	406632.5	477170.7	310512.4	143916.5	296577	536309.4	437229	415061.7	265631.5	390082.4	484044.8	1572873	415571	372132.1	357811.5	383450.8	157482.5	458728.1	340837.6	429266.2
Tetradecanoic acid (myristic acid)	5853962	9024387	6442412	3276711	3704887	2495672	4518866	1142356	2117706	3175271	38563420	1347238	1312501	2144907	3272309	3009631	5674386	10645400	1584894	3580666	2407820	3672929	1115217	6591736	1873975	2468552	2877466	880710.4	4446146	7537816	4084930	1758228	1569214	1953899	737328.5	3692375	2090186	639060.8	2294808	3493288	1651903	845737.2	2230507	5940150	2492121	2452115	1825919	2362188	3902047	15720100	2036924	1509001	1829225	1529673	554084.1	1334212	2405668	928380.6
Hexadecanoic acid (palmitic acid)	45795490	62479760	48296040	39271000	39166330	45142030	34295160	30558580	24507410	41252320	96530460	18589270	15974180	31419880	32938910	51187670	52236770	52108650	33857760	44043780	33861750	34092420	23256390	50811580	28138980	27864590	32863120	24192530	58890930	48606510	49426530	28311710	38710190	28088290	21914770	40362720	32653220	17097610	36532560	52159520	29360940	17016360	31915820	46888270	38369620	32044420	34577220	44499300	46780960	59854220	37060260	34275120	29298760	40626540	22043310	38552950	40121390	27992390
Tetradecenoic acid (myristoleic acid)	395647.8	439961.2	451881.6	156541.2	185817.6	104014.2	389480	53659.92	158092.6	240942.9	2716353	67583.02	93989.41	108833.4	220221	140145.6	334302.5	1071500	93158.88	142847.8	127604.5	194953	42968.62	373398.3	104728.7	150089.9	120011.1	35840.65	170934.6	474096.3	159450.4	82224.08	91014.38	102218.6	87140.08	194669.8	164060.8	32922.11	272597.5	212113.5	85655.79	37079.75	127838.8	224453.9	132244.4	132730.7	64652.75	95363.41	168577.5	1320750	125587.8	71042.49	64294.14	72716.99	32922.18	69933.21	112141.9	61282.64
Hexadecenoic acid (Palmitoleic acid)	17228450	20264000	19593460	6583592	9400218	7973488	21044760	6054004	8573587	7930504	111823400	4427624	3679751	6708870	12359100	7189768	17761200	36330990	3866159	7980508	6121568	9609147	2224197	19688240	5282847	8566122	6138636	2131173	8364276	18724900	8459104	3819495	4940440	6120206	3220983	14104560	9530320	1939483	5598774	8284600	4397694	2155933	4282890	12492110	8710376	5703854	4700968	5785678	9926684	38431400	4492234	3154653	3170325	5570328	1681942	3909050	6467648	3753047
Octadecenoic acid (Oleic acid)	45477810	54016780	55756270	38031500	49410860	30436590	33422820	30837860	23682830	37818920	107408200	22422160	21656320	34196500	34294600	42510960	40778340	54160590	29394930	36684690	28476500	37699170	18411490	49292330	24348450	25233310	27090000	16557880	45598680	54983150	42374600	25755670	30590350	24579640	19755260	38552020	32853190	12097780	33952160	44990390	24868260	17205170	30348050	50975060	39297620	29882390	28907360	43377550	42892050	85099780	28806600	29441790	27261030	38337540	17200280	32417900	32575540	23561250
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	113333200	71678890	104477000	131615100	140571900	91914730	87163030	113351100	51098010	122216300	148044200	55119140	70268890	97358820	111007400	112421900	87645020	70826140	74066960	86110620	58075010	57199950	60192240	99742980	43790230	64866790	53711850	46328480	128760500	67297590	112185500	91682020	102825400	47821300	64800110	83824260	84554570	34766360	110802000	128848300	71205130	42665840	118117800	130533500	104131100	44374600	90971460	104985900	121828400	85999460	64719500	98195260	83573540	120011600	39234590	54102960	92702500	53292930
a-Linolenic acid (Octadecatrienoic acid)	18590110	12999930	16944520	7485522	17572600	7262548	8910787	1991790	2666873	20647460	22749290	4482070	8841556	9186595	13616130	13345740	8705588	7528578	7121486	8243762	6385348	5884246	3359358	4759324	2962226	3409298	1948318	1240476	25406940	7452414	12901250	7277366	8090822	2379247	1735678	7134300	3787501	2845710	12166810	15556640	5651306	4382848	9236695	15855640	9278092	1739582	6672012	11030870	18914800	7977382	4535890	9154081	6754014	7677464	1297086	3900852	6122694	1651691
Arachidonic acid (Eicosatetraenoic acid)	41361070	30905480	40935250	65436800	66403730	19980800	39726910	114655200	33105130	35090550	63264190	23093090	39348780	28757110	56868510	33904210	33725250	21946820	30836870	31071380	30058460	17944450	28935150	77695610	24618620	22350740	31562860	38285780	38811680	41824570	47151920	24930980	28515030	33163320	55876970	24610440	80897320	14828310	54361450	68646620	45366060	26905320	55341920	44790070	52749430	33316890	45422480	44571740	50329410	27061720	18618070	23193270	27178410	36987720	19878150	43099880	35974770	22513040
Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid)	951704.4	673311.7	976376.7	538777.1	603688.4	329606.6	697594.9	103919.6	125225.7	955055.8	1024066	246623.2	429243.4	411270.2	750635	613651.6	298385.8	345814.9	327785.5	347161.2	359926	212545	125023.8	263304.5	155187.9	143580.1	96306.19	74833.57	1247773	555601.9	524583.2	286785.4	312654.4	105257.6	143582.8	220382.8	194041.2	145042.5	617451.6	776121.8	279198	251677.4	475003.2	596769.4	367870	100370.9	269906.9	451098.9	917886.1	433875.3	163240.4	261508.3	232293.3	308605	49794.53	199202.3	249161.8	114521.3
Docosahexaenoic acid	21178200	16412890	17091660	20527560	30088580	11428680	16493750	34551410	16028110	22514450	39526360	15858790	17429780	12994100	30013670	14436280	18167630	7658726	15002830	15771580	11031440	7867878	14014120	36104750	12130320	10786910	16293340	16559460	24214800	20496140	21264210	11593060	12783870	13458290	26651690	10828180	25844110	5796702	32996570	30175870	18700710	9425929	16234660	22352080	25537250	14780200	16538430	23097550	24368200	12065050	8633484	9666384	9316203	25422330	10090530	15528360	15583700	13292300
Adrenic acid (7,10,13,16-Docosatetraenoic acid)	2263414	2270626	2583286	3891719	3765796	531867.3	1979796	3558010	1874788	1715759	4584504	1487513	1775358	753366	2635108	1109357	1786796	1380787	1591434	1306551	1595841	1148089	914871	3902051	1103361	799722	1342580	1382269	1942215	2903196	1826528	787717.7	1310089	1240664	3450647	1148283	2847935	573280.5	1987917	2462802	3000580	1303048	1992406	1856497	1891888	1957721	1603448	1976337	1737286	2070311	721741.2	759317.8	822792	1940520	895013.2	1988753	1297969	1159087
Eicosapentaenoic acid	12668860	9194124	14875530	11667500	12444790	6034198	10034180	13810400	5005912	11268330	10765860	5030666	8079106	5270318	10429270	9146175	6014580	5787898	5818324	5284423	4935610	3358453	3625239	8061938	3101188	4361322	3729218	3514676	10814130	7061488	6425534	4791210	5421252	3868156	8988519	4818778	11783820	3801798	10412110	17429220	6990014	4603734	7223234	8398493	7986944	2960571	4849554	8058452	10617230	4291753	3786613	5199228	5273782	7857536	2876158	4612453	5312256	3596931
(8Z-11Z-14Z)-Icosatrienoic acid	5534740	4949738	5117642	7320320	5812590	2392304	3593336	13153670	3575557	4276478	11159230	3701222	4098841	2069930	5230410	3006574	4236188	2734511	3697561	3224154	3421324	2143695	2514360	6290766	2357888	1933881	3291532	2530188	4584202	6263206	4267202	3234992	3566595	2907026	6498850	3641382	7418520	1770755	5182132	6955576	4763502	3403464	4592002	4683302	4605542	3452728	2883911	5027726	4814760	4181083	2179692	2317717	2690660	4586114	2498303	3691620	3080636	2690490
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	3884220	3597803	3986731	5600296	5428734	1833462	3168539	7971012	2173256	2602685	7238332	2618772	2619522	1514113	4171380	2590021	2636680	2036196	1981855	2241924	2300520	1335018	1576884	4944474	1518390	1742426	2333252	1473193	2695248	3429749	2783129	1571540	2264094	2188798	3877490	1430079	6137812	996696.5	3681526	3846974	3617491	1893100	2667430	4164984	3726173	2143724	2832981	3225504	3435735	3098142	1055836	1451037	1374016	2882599	1274709	2037342	1939688	1543327
Bilirubin	7856.466	8526.136	6115.818	13583.61	9034.4	5274.925	15391.65	6577.733	13169.29	11635.79	15786.1	16633.05	17073.88	16069.22	9084.13	5811.74	17090.74	15633.91	6976.156	13861.22	17726.44	11043.11	11168.09	4028.659	4253.242	13504.82	14412.21	8374.952	17531.09	10451.22	13987.95	15768.09	15094.71	16239.56	10964.16	9112.288	16251.91	9897.338	8524.855	6179.432	11912.55	14932.77	6760.108	5500.946	6897.42	15465.5	20508.95	13048.08	12471.61	9257.046	13970.63	15609.81	9601.573	18272.28	16398.47	10218.03	15293.79	9624.03
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
ATP	C00002	505.9882	0.5490319
ADP	C00008	426.0219	0.580155
AMP	C00020	346.0556	0.6556718
GDP	C00035	442.0169	0.5672159
GMP	C00144	362.0506	0.6215244
Guanosine	C00387	282.084	0.6802872
CDP	C00112	402.0106	0.5577657
CMP	C00055	322.0443	0.6115509
dTMP	C00364	321.0437	1.750803
Thymidine	C00214	241.0862	1.941829
UTP	C00075	482.9611	0.5414231
UDP	C00015	402.9944	0.5495371
UMP	C00105	323.0283	0.6153286
Uracil	C00106	111.0185	0.6738352
IMP	C00130	347.0397	0.6231825
Inosine	C00294	267.0732	0.6805944
(S)(+)-Allantoin	C02350	157.0355	0.6700597
Urate	C00366	167.0199	0.6463014
Adenylosuccinic acid	C03794	462.0666	0.5306924
UDP-glucose	C00029	565.0472	0.5573323
ADP-D-ribose	C01882	558.0641	0.583497
Phosphate	C00009	96.96799	0.6078902
Diphosphate	C00013	176.9347	0.5995466
D-Glucose	C00031	179.055	0.6449479
D-Glucose 6/1-phosphate	C02965	259.0222	0.5848647
D-Fructose 1-6-bisphosphate	C00354	338.9888	0.6074859
2/3-Phospho-D-glycerate	C00631	184.9846	0.5598315
Pyruvate	C00022	87.00729	0.6386817
Lactate	C01432	89.02283	0.6230719
Mannitol/Sorbitol	C00392	181.0695	0.6772408
D-Ribose	C00121	149.0446	0.6648465
D-Rhamnose	C01684	163.0602	0.672245
D-Arabitol	C01904	151.06	0.6699944
Citrate	C00158	191.0186	0.5823607
2-Oxoglutarate	C00026	145.0129	0.6795478
2-Oxoglutaramate	C00940	144.0288	0.6181098
Succinate	C00042	117.0178	0.5840789
Fumarate	C00122	115.0021	0.5661662
Malate	C00149	133.0128	0.5721394
Oxaloacetate	C00036	130.9997	0.6117648
2-Hydroxyglutarate/Citramalate	C02630	147.0287	0.5640126
D-Erythrose 4-phosphate	C00279	199.0004	0.6197117
Sedoheptulose 1/7-phosphate	C06222	289.0329	0.5901342
alpha-D-Ribose 1-phosphate	C00620	229.0112	0.591407
Glutathione	C00051	306.0762	0.6309449
Glutathione disulfide	C00127	611.1445	0.5545565
5-Oxoproline	C01879	128.0338	0.6276271
S-Glutathionyl-L-cysteine	C05526	425.0802	0.5953861
Ascorbate	C00072	175.0237	0.6218267
Dehydroascorbate	C05422	173.008	0.6770301
gamma-L-Glutamyl-L-cysteine	C00669	249.0546	0.6197324
5-L-Glutamyl-taurine	C05844	253.0497	0.6059202
Cystathionine	C00542	221.0596	0.6348391
3-Phosphonooxypyruvate	C03232	182.9671	0.7505046
N-Acetylneuraminate	C00270	308.0984	0.6154638
N-Glycoloyl-neuraminate	C03410	324.0935	0.6106791
alpha-D-Glucosamine 1-phosphate	C06156	258.0381	0.6027156
1-4-beta-D-Xylan	C02352	131.0337	0.6738732
UDP-N-acetyl-D-glucosamine	C00043	606.0742	0.5587261
CMP-N-acetylneuraminate	C00128	613.1398	0.5566862
Phosphocreatine	C02305	210.0277	0.5598461
N-Acetyl-L-citrulline	C15532	216.0982	0.6456799
trans-4-Hydroxy-L-proline	C01157	130.0497	0.6587705
Taurine	C00245	124.0059	0.6486732
3-Sulfino-L-alanine	C00606	152.001	0.6243322
Thiosulfate	C00320	111.928	0.5590046
3-Sulfocatechol	C06336	188.9855	1.480213
(R)-S-Lactoylglutathione	C03451	378.0976	0.5686878
Indolepyruvate	C00331	202.0478	0.86138
quinolinic acid	C03722	166.0166	0.6475514
Glycerol 3-phosphate	C00093	171.0052	0.5932636
Ethanolamine phosphate	C00346	140.0107	0.6214443
Sphingosine 1-phosphate	C06124	378.2397	3.111609
Heptanoic acid	C17714	129.0908	1.933961
Octanoic acid (caprylate)	C06423	143.1064	2.040257
Nonanoic acid (pelargonate)	C01601	157.1221	2.12333
Decanoic acid (caprate)	C01571	171.1379	2.202677
Dodecanoic acid (lauric acid)	C02679	199.1696	2.38775
Tetradecanoic acid (myristic acid)	C06424	227.2011	2.659511
Hexadecanoic acid (palmitic acid)	C00249	255.2325	3.067187
Tetradecenoic acid (myristoleic acid)	C08322	225.1855	2.438764
Hexadecenoic acid (Palmitoleic acid)	C08362	253.2168	2.702019
Octadecenoic acid (Oleic acid)	C00712	281.2481	3.111556
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	C01595	279.2325	2.761873
a-Linolenic acid (Octadecatrienoic acid)	C06427	277.2169	2.532273
Arachidonic acid (Eicosatetraenoic acid)	C00219	303.2325	2.657125
Stearidonic acid ((6Z,9Z,12Z,15Z)-Octadecatetraenoic acid)	C16300	275.2012	2.394835
Docosahexaenoic acid	C06429	327.2325	2.550199
Adrenic acid (7,10,13,16-Docosatetraenoic acid)	C16527	331.2639	2.946957
Eicosapentaenoic acid	C06428	301.2169	2.468738
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	305.2482	2.850735
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	329.2482	2.678099
Bilirubin	C00486	583.2543	1.805833
METABOLITES_END
#END